The relaxed structures of PbTiO3 and F doped PbTiO3

<p>This data repository includes all the relaxed configurations of PbTiO3 and F doped PbTiO3 that were optimized using the VASP code.&nbsp;</p> <p>In the tetragonal P4mm phase of PTO, there are two inequivalent crystallographic sites for O, i.e. the Wyckoff 1b (1/2, 1/2, z) and 2c (1/2, 0, z) positions. Upon doping, the F ions can occupy 1b (F@1b), 2c (F@2c), or both 1b and 2c (F@1b&amp;2c) positions. Hence, we considered all possible inequivalent doped configurations within the 1&times;2&times;5 supercell, namely 3 and 35 configurations for PTOF10 and PTOF20, respectively.&nbsp;For comparison, we also studied the undoped 1&times;2&times;5 PTO superlattice. Therefore, there are 39&nbsp;structure files (POSCAR) in this data repository. More details can be found in the README.md file.</p>